REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e81_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 K N 0.609 121.000 120.400 -0.015 0.000 2.286 2 K HA 0.276 4.597 4.320 0.002 0.000 0.256 2 K C 0.075 176.671 176.600 -0.008 0.000 0.999 2 K CA -0.281 56.003 56.287 -0.006 0.000 0.908 2 K CB 1.215 33.718 32.500 0.005 0.000 0.981 2 K HN 0.681 nan 8.250 nan 0.000 0.500 3 E N 1.351 121.551 120.200 0.000 0.000 2.417 3 E HA 0.005 4.356 4.350 0.002 0.000 0.261 3 E C -0.719 175.888 176.600 0.011 0.000 1.000 3 E CA -0.322 56.081 56.400 0.004 0.000 0.919 3 E CB 0.452 30.158 29.700 0.009 0.000 0.955 3 E HN 0.363 nan 8.360 nan 0.000 0.455 4 I N 5.241 125.817 120.570 0.010 0.000 2.465 4 I HA 0.164 4.335 4.170 0.002 0.000 0.291 4 I C 0.472 176.614 176.117 0.042 0.000 1.014 4 I CA -0.425 60.890 61.300 0.025 0.000 1.093 4 I CB 1.671 39.674 38.000 0.005 0.000 1.267 4 I HN 0.706 nan 8.210 nan 0.000 0.431 5 K N 4.335 124.771 120.400 0.060 0.000 2.402 5 K HA 0.337 4.658 4.320 0.002 0.000 0.203 5 K C -0.595 176.068 176.600 0.106 0.000 1.077 5 K CA -0.099 56.232 56.287 0.072 0.000 1.051 5 K CB 1.259 33.795 32.500 0.059 0.000 0.907 5 K HN 0.363 nan 8.250 nan 0.000 0.554 6 L N 0.709 122.007 121.223 0.123 0.000 2.611 6 L HA 0.439 4.780 4.340 0.002 0.000 0.260 6 L C -1.957 175.038 176.870 0.207 0.000 0.924 6 L CA -0.499 54.444 54.840 0.172 0.000 0.901 6 L CB 1.695 43.845 42.059 0.151 0.000 1.369 6 L HN -0.065 nan 8.230 nan 0.000 0.415 7 I N 5.607 126.337 120.570 0.267 0.000 2.362 7 I HA 0.482 4.653 4.170 0.002 0.000 0.289 7 I C -0.735 175.640 176.117 0.430 0.000 0.994 7 I CA -0.443 61.067 61.300 0.350 0.000 1.158 7 I CB 1.496 39.700 38.000 0.340 0.000 1.315 7 I HN 0.475 nan 8.210 nan 0.000 0.451 8 L N 5.127 126.641 121.223 0.485 0.000 2.330 8 L HA 0.717 5.058 4.340 0.002 0.000 0.271 8 L C -0.142 177.057 176.870 0.548 0.000 1.013 8 L CA -0.509 54.634 54.840 0.505 0.000 0.816 8 L CB 2.234 44.572 42.059 0.465 0.000 1.287 8 L HN 0.479 nan 8.230 nan 0.000 0.435 9 T N -0.320 114.471 114.554 0.396 0.000 2.982 9 T HA 0.238 4.589 4.350 0.002 0.000 0.321 9 T C -1.197 173.527 174.700 0.039 0.000 1.229 9 T CA -0.610 61.576 62.100 0.143 0.000 1.044 9 T CB 1.709 70.719 68.868 0.238 0.000 1.184 9 T HN 0.668 nan 8.240 nan 0.000 0.477 10 D N 2.482 122.837 120.400 -0.075 0.000 2.377 10 D HA 0.337 4.978 4.640 0.002 0.000 0.245 10 D C 1.014 177.170 176.300 -0.240 0.000 1.196 10 D CA -0.439 53.520 54.000 -0.067 0.000 0.962 10 D CB 0.539 41.315 40.800 -0.039 0.000 1.127 10 D HN 0.340 nan 8.370 nan 0.000 0.471 11 I N -0.123 120.324 120.570 -0.205 0.000 3.341 11 I HA 0.038 4.209 4.170 0.002 0.000 0.243 11 I C 0.244 176.378 176.117 0.029 0.000 1.094 11 I CA 0.326 61.495 61.300 -0.219 0.000 1.507 11 I CB -0.836 37.052 38.000 -0.187 0.000 1.441 11 I HN 0.392 nan 8.210 nan 0.000 0.465 12 D N 1.761 122.177 120.400 0.027 0.000 2.417 12 D HA 0.282 4.923 4.640 0.002 0.000 0.250 12 D C 1.095 177.423 176.300 0.046 0.000 1.166 12 D CA 1.145 55.174 54.000 0.048 0.000 0.881 12 D CB 1.227 42.048 40.800 0.034 0.000 1.164 12 D HN 0.568 nan 8.370 nan 0.000 0.467 13 G N 1.286 110.120 108.800 0.057 0.000 2.199 13 G HA2 -0.305 3.656 3.960 0.002 0.000 0.254 13 G HA3 -0.305 3.656 3.960 0.002 0.000 0.254 13 G C 0.835 175.773 174.900 0.063 0.000 0.982 13 G CA 0.382 45.507 45.100 0.041 0.000 0.632 13 G HN 0.472 nan 8.290 nan 0.000 0.529 14 V N -1.869 118.121 119.914 0.126 0.000 3.001 14 V HA 0.276 4.397 4.120 0.002 0.000 0.228 14 V C 1.987 178.291 176.094 0.351 0.000 1.204 14 V CA 1.483 63.901 62.300 0.198 0.000 1.247 14 V CB -0.571 31.372 31.823 0.200 0.000 1.093 14 V HN 0.317 nan 8.190 nan 0.000 0.504 15 W N 2.147 123.493 121.300 0.076 0.000 2.699 15 W HA 0.182 4.842 4.660 0.001 0.000 0.249 15 W C 1.221 177.834 176.519 0.156 0.000 1.280 15 W CA 1.055 58.492 57.345 0.154 0.000 1.345 15 W CB -0.577 29.012 29.460 0.214 0.000 1.128 15 W HN 0.449 nan 8.180 nan 0.000 0.642 16 T N -3.295 111.426 114.554 0.280 0.000 2.864 16 T HA 0.238 4.589 4.350 0.002 0.000 0.289 16 T C 0.308 175.061 174.700 0.089 0.000 1.082 16 T CA -0.376 61.801 62.100 0.129 0.000 1.009 16 T CB 2.098 70.993 68.868 0.045 0.000 1.234 16 T HN -0.048 nan 8.240 nan 0.000 0.526 17 D N -0.979 119.453 120.400 0.054 0.000 2.323 17 D HA 0.254 4.895 4.640 0.002 0.000 0.239 17 D C 1.549 177.848 176.300 -0.002 0.000 1.129 17 D CA 0.462 54.477 54.000 0.025 0.000 0.865 17 D CB -0.726 40.084 40.800 0.017 0.000 0.913 17 D HN 1.341 nan 8.370 nan 0.000 0.517 18 G N -0.930 107.872 108.800 0.002 0.000 2.175 18 G HA2 -0.177 3.784 3.960 0.002 0.000 0.244 18 G HA3 -0.177 3.784 3.960 0.002 0.000 0.244 18 G C 0.676 175.538 174.900 -0.064 0.000 0.982 18 G CA -0.106 44.981 45.100 -0.021 0.000 0.641 18 G HN 0.793 nan 8.290 nan 0.000 0.527 19 G N 0.176 108.923 108.800 -0.089 0.000 2.313 19 G HA2 0.485 4.446 3.960 0.002 0.000 0.250 19 G HA3 0.485 4.446 3.960 0.002 0.000 0.250 19 G C 0.044 174.840 174.900 -0.174 0.000 1.281 19 G CA 0.141 45.098 45.100 -0.237 0.000 0.917 19 G HN 0.444 nan 8.290 nan 0.000 0.501 20 M N 2.510 121.958 119.600 -0.255 0.000 2.093 20 M HA 0.320 4.801 4.480 0.002 0.000 0.297 20 M C -1.254 175.006 176.300 -0.065 0.000 0.938 20 M CA -0.349 54.941 55.300 -0.018 0.000 0.920 20 M CB 1.875 34.498 32.600 0.038 0.000 1.517 20 M HN 0.354 nan 8.290 nan 0.000 0.427 21 F N 2.985 123.071 119.950 0.227 0.000 2.411 21 F HA 0.462 4.990 4.527 0.001 0.000 0.350 21 F C -0.486 175.644 175.800 0.551 0.000 1.114 21 F CA -0.415 57.720 58.000 0.225 0.000 1.135 21 F CB 0.505 39.556 39.000 0.086 0.000 1.120 21 F HN 0.331 nan 8.300 nan 0.000 0.495 22 Y N 2.445 122.899 120.300 0.257 0.000 2.429 22 Y HA 0.318 4.869 4.550 0.001 0.000 0.342 22 Y C 0.180 176.199 175.900 0.198 0.000 1.004 22 Y CA -1.982 56.272 58.100 0.256 0.000 1.075 22 Y CB 1.298 39.840 38.460 0.136 0.000 1.214 22 Y HN 0.594 nan 8.280 nan 0.000 0.455 23 D N 0.084 120.730 120.400 0.410 0.000 2.589 23 D HA 0.143 4.784 4.640 0.002 0.000 0.268 23 D C 0.216 176.629 176.300 0.188 0.000 1.182 23 D CA -0.374 53.771 54.000 0.242 0.000 1.087 23 D CB 0.711 41.679 40.800 0.280 0.000 1.186 23 D HN 0.362 nan 8.370 nan 0.000 0.620 24 Q N -1.097 118.783 119.800 0.135 0.000 2.360 24 Q HA 0.060 4.401 4.340 0.002 0.000 0.202 24 Q C 1.002 177.052 176.000 0.082 0.000 0.915 24 Q CA 0.721 56.582 55.803 0.096 0.000 0.943 24 Q CB 0.431 29.210 28.738 0.069 0.000 1.064 24 Q HN 0.749 nan 8.270 nan 0.000 0.511 25 T N -5.041 109.571 114.554 0.098 0.000 3.040 25 T HA 0.368 4.719 4.350 0.002 0.000 0.266 25 T C 1.175 175.895 174.700 0.034 0.000 1.005 25 T CA 0.546 62.685 62.100 0.065 0.000 0.906 25 T CB 0.812 69.724 68.868 0.074 0.000 1.082 25 T HN 0.276 nan 8.240 nan 0.000 0.531 26 G N 1.449 110.266 108.800 0.027 0.000 2.159 26 G HA2 -0.221 3.740 3.960 0.002 0.000 0.227 26 G HA3 -0.221 3.740 3.960 0.002 0.000 0.227 26 G C -0.086 174.769 174.900 -0.075 0.000 0.986 26 G CA -0.090 44.985 45.100 -0.041 0.000 0.651 26 G HN 0.745 nan 8.290 nan 0.000 0.523 27 N N 0.671 119.359 118.700 -0.020 0.000 2.434 27 N HA 0.607 5.348 4.740 0.002 0.000 0.266 27 N C -0.134 175.324 175.510 -0.086 0.000 1.223 27 N CA 0.087 53.044 53.050 -0.156 0.000 0.972 27 N CB 1.161 39.501 38.487 -0.246 0.000 1.207 27 N HN 0.522 nan 8.380 nan 0.000 0.525 28 E N 0.133 120.141 120.200 -0.320 0.000 2.390 28 E HA 0.345 4.696 4.350 0.002 0.000 0.277 28 E C -1.397 175.166 176.600 -0.062 0.000 0.939 28 E CA -0.666 55.773 56.400 0.065 0.000 0.769 28 E CB 1.315 31.006 29.700 -0.016 0.000 1.251 28 E HN 0.458 nan 8.360 nan 0.000 0.450 29 W N 2.194 123.591 121.300 0.163 0.000 2.950 29 W HA 0.489 5.150 4.660 0.002 0.000 0.340 29 W C -0.501 176.122 176.519 0.174 0.000 1.139 29 W CA -0.847 56.553 57.345 0.090 0.000 1.188 29 W CB 2.349 31.762 29.460 -0.080 0.000 1.426 29 W HN 0.353 nan 8.180 nan 0.000 0.531 30 K N 1.340 121.863 120.400 0.205 0.000 2.385 30 K HA 0.377 4.698 4.320 0.002 0.000 0.248 30 K C -0.716 175.765 176.600 -0.199 0.000 0.955 30 K CA -1.073 55.217 56.287 0.005 0.000 0.816 30 K CB 3.126 35.419 32.500 -0.345 0.000 1.250 30 K HN 0.172 nan 8.250 nan 0.000 0.434 31 K N 3.159 123.471 120.400 -0.145 0.000 2.316 31 K HA 0.284 4.605 4.320 0.002 0.000 0.267 31 K C -1.234 175.243 176.600 -0.206 0.000 1.025 31 K CA -0.369 55.843 56.287 -0.126 0.000 0.896 31 K CB 0.419 32.959 32.500 0.066 0.000 1.124 31 K HN 0.371 nan 8.250 nan 0.000 0.451 32 F N 1.656 121.688 119.950 0.137 0.000 2.380 32 F HA 0.295 4.823 4.527 0.002 0.000 0.319 32 F C 0.930 176.770 175.800 0.067 0.000 1.113 32 F CA -0.823 57.254 58.000 0.127 0.000 1.056 32 F CB 0.827 39.910 39.000 0.139 0.000 1.289 32 F HN 0.472 nan 8.300 nan 0.000 0.515 33 N N 0.041 118.887 118.700 0.242 0.000 2.399 33 N HA 0.091 4.832 4.740 0.002 0.000 0.280 33 N C 0.446 175.986 175.510 0.050 0.000 1.008 33 N CA -0.087 53.029 53.050 0.109 0.000 0.894 33 N CB 1.720 40.248 38.487 0.070 0.000 1.273 33 N HN 0.645 nan 8.380 nan 0.000 0.486 34 T N 1.431 116.008 114.554 0.040 0.000 2.849 34 T HA -0.151 4.200 4.350 0.002 0.000 0.270 34 T C 1.720 176.404 174.700 -0.027 0.000 1.066 34 T CA 2.121 64.221 62.100 -0.001 0.000 1.130 34 T CB -0.023 68.847 68.868 0.003 0.000 0.864 34 T HN 0.543 nan 8.240 nan 0.000 0.481 35 S N 0.460 116.152 115.700 -0.013 0.000 2.400 35 S HA -0.153 4.318 4.470 0.002 0.000 0.232 35 S C 1.671 176.258 174.600 -0.022 0.000 1.025 35 S CA 1.664 59.857 58.200 -0.011 0.000 0.993 35 S CB -0.547 62.655 63.200 0.004 0.000 0.808 35 S HN 0.576 nan 8.310 nan 0.000 0.478 36 D N 0.700 121.058 120.400 -0.070 0.000 2.310 36 D HA 0.015 4.656 4.640 0.002 0.000 0.212 36 D C 1.944 178.188 176.300 -0.093 0.000 0.965 36 D CA 0.606 54.541 54.000 -0.107 0.000 0.879 36 D CB -0.308 40.254 40.800 -0.398 0.000 0.921 36 D HN 0.389 nan 8.370 nan 0.000 0.510 37 S N 0.569 116.200 115.700 -0.114 0.000 2.442 37 S HA -0.105 4.366 4.470 0.002 0.000 0.236 37 S C 2.069 176.668 174.600 -0.003 0.000 1.007 37 S CA 0.781 58.935 58.200 -0.076 0.000 0.965 37 S CB 0.030 63.184 63.200 -0.076 0.000 0.773 37 S HN 0.357 nan 8.310 nan 0.000 0.504 38 A N 1.408 124.231 122.820 0.004 0.000 2.067 38 A HA 0.148 4.469 4.320 0.002 0.000 0.219 38 A C 2.245 179.924 177.584 0.158 0.000 1.158 38 A CA 1.390 53.442 52.037 0.025 0.000 0.661 38 A CB -1.106 17.917 19.000 0.039 0.000 0.801 38 A HN 0.507 nan 8.150 nan 0.000 0.452 39 G N 0.401 109.295 108.800 0.156 0.000 2.418 39 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 39 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 39 G C 1.367 176.376 174.900 0.182 0.000 1.158 39 G CA 1.153 46.314 45.100 0.101 0.000 0.771 39 G HN 0.375 nan 8.290 nan 0.000 0.545 40 I N 0.378 121.071 120.570 0.206 0.000 2.252 40 I HA -0.060 4.111 4.170 0.002 0.000 0.245 40 I C 2.433 178.458 176.117 -0.154 0.000 1.102 40 I CA 0.651 61.935 61.300 -0.026 0.000 1.385 40 I CB -1.381 36.574 38.000 -0.077 0.000 1.064 40 I HN 0.206 nan 8.210 nan 0.000 0.414 41 F N 1.021 120.867 119.950 -0.173 0.000 2.065 41 F HA -0.257 4.271 4.527 0.002 0.000 0.298 41 F C 2.414 178.114 175.800 -0.167 0.000 1.112 41 F CA 1.700 59.565 58.000 -0.226 0.000 1.212 41 F CB -0.652 38.112 39.000 -0.393 0.000 0.975 41 F HN -0.018 nan 8.300 nan 0.000 0.476 42 W N 0.163 121.453 121.300 -0.018 0.000 2.381 42 W HA -0.086 4.574 4.660 0.001 0.000 0.301 42 W C 2.648 179.081 176.519 -0.144 0.000 1.205 42 W CA 1.154 58.425 57.345 -0.122 0.000 1.285 42 W CB -0.843 28.625 29.460 0.014 0.000 1.133 42 W HN 0.126 nan 8.180 nan 0.000 0.521 43 A N -0.044 122.849 122.820 0.120 0.000 1.858 43 A HA -0.251 4.070 4.320 0.002 0.000 0.216 43 A C 1.535 179.195 177.584 0.127 0.000 1.190 43 A CA 1.955 54.051 52.037 0.098 0.000 0.617 43 A CB -1.386 17.673 19.000 0.097 0.000 0.827 43 A HN 0.483 nan 8.150 nan 0.000 0.443 44 H N -1.390 117.665 119.070 -0.025 0.000 2.387 44 H HA -0.130 4.427 4.556 0.002 0.000 0.299 44 H C 2.241 177.483 175.328 -0.144 0.000 1.090 44 H CA 1.071 57.075 56.048 -0.074 0.000 1.332 44 H CB -0.017 29.697 29.762 -0.081 0.000 1.386 44 H HN 0.657 nan 8.280 nan 0.000 0.516 45 N N 0.854 119.460 118.700 -0.156 0.000 2.149 45 N HA -0.139 4.602 4.740 0.002 0.000 0.188 45 N C 1.182 176.671 175.510 -0.035 0.000 1.019 45 N CA 1.059 53.980 53.050 -0.215 0.000 0.857 45 N CB 0.217 38.461 38.487 -0.404 0.000 0.997 45 N HN 0.034 nan 8.380 nan 0.000 0.426 46 K N -0.473 119.942 120.400 0.026 0.000 2.417 46 K HA 0.216 4.537 4.320 0.002 0.000 0.196 46 K C 0.662 177.287 176.600 0.042 0.000 1.023 46 K CA 0.550 56.862 56.287 0.042 0.000 1.122 46 K CB 0.024 32.556 32.500 0.052 0.000 0.850 46 K HN 0.322 nan 8.250 nan 0.000 0.521 47 G N 1.959 110.786 108.800 0.045 0.000 2.176 47 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 47 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 47 G C -0.055 174.890 174.900 0.075 0.000 1.024 47 G CA -0.018 45.107 45.100 0.041 0.000 0.755 47 G HN 0.300 nan 8.290 nan 0.000 0.507 48 I N 1.534 122.179 120.570 0.126 0.000 2.406 48 I HA 0.399 4.570 4.170 0.002 0.000 0.290 48 I C -1.961 174.300 176.117 0.241 0.000 0.999 48 I CA -2.706 58.685 61.300 0.151 0.000 1.124 48 I CB 2.447 40.521 38.000 0.124 0.000 1.289 48 I HN -0.105 nan 8.210 nan 0.000 0.441 49 P HA 0.240 nan 4.420 nan 0.000 0.276 49 P C -0.919 176.582 177.300 0.335 0.000 1.244 49 P CA -0.303 62.978 63.100 0.302 0.000 0.801 49 P CB 1.299 33.193 31.700 0.323 0.000 1.006 50 V N 1.093 121.218 119.914 0.352 0.000 2.540 50 V HA 0.732 4.853 4.120 0.002 0.000 0.302 50 V C 0.629 176.937 176.094 0.357 0.000 1.035 50 V CA -0.390 62.126 62.300 0.359 0.000 0.873 50 V CB 1.748 33.779 31.823 0.347 0.000 0.992 50 V HN 0.827 nan 8.190 nan 0.000 0.428 51 G N 3.611 112.633 108.800 0.370 0.000 2.524 51 G HA2 0.774 4.735 3.960 0.002 0.000 0.310 51 G HA3 0.774 4.735 3.960 0.002 0.000 0.310 51 G C -1.216 173.813 174.900 0.216 0.000 1.279 51 G CA -0.653 44.653 45.100 0.342 0.000 0.974 51 G HN 0.595 nan 8.290 nan 0.000 0.484 52 I N 1.214 121.844 120.570 0.100 0.000 2.336 52 I HA 0.344 4.515 4.170 0.002 0.000 0.292 52 I C -0.425 175.750 176.117 0.097 0.000 0.991 52 I CA -0.513 60.771 61.300 -0.027 0.000 1.227 52 I CB 1.702 39.554 38.000 -0.246 0.000 1.366 52 I HN 0.066 nan 8.210 nan 0.000 0.466 53 L N 6.013 127.307 121.223 0.119 0.000 2.319 53 L HA 0.528 4.869 4.340 0.002 0.000 0.281 53 L C -0.189 176.725 176.870 0.074 0.000 1.005 53 L CA -0.258 54.661 54.840 0.132 0.000 0.828 53 L CB 1.722 43.849 42.059 0.113 0.000 1.227 53 L HN 0.521 nan 8.230 nan 0.000 0.415 54 T N 0.854 115.436 114.554 0.047 0.000 2.893 54 T HA 0.471 4.822 4.350 0.002 0.000 0.293 54 T C 0.912 175.632 174.700 0.034 0.000 1.027 54 T CA -0.018 62.095 62.100 0.021 0.000 0.988 54 T CB 1.879 70.732 68.868 -0.026 0.000 1.043 54 T HN 0.670 nan 8.240 nan 0.000 0.461 55 G N 2.293 111.113 108.800 0.033 0.000 2.551 55 G HA2 0.108 4.069 3.960 0.002 0.000 0.216 55 G HA3 0.108 4.069 3.960 0.002 0.000 0.216 55 G C 0.488 175.406 174.900 0.030 0.000 1.137 55 G CA 0.191 45.310 45.100 0.032 0.000 0.798 55 G HN 0.640 nan 8.290 nan 0.000 0.536 56 E N -0.082 120.135 120.200 0.029 0.000 2.342 56 E HA 0.385 4.736 4.350 0.002 0.000 0.257 56 E C -0.508 176.106 176.600 0.023 0.000 1.150 56 E CA -0.183 56.235 56.400 0.030 0.000 0.926 56 E CB 1.342 31.065 29.700 0.038 0.000 1.074 56 E HN 0.127 nan 8.360 nan 0.000 0.449 57 K N 0.939 121.350 120.400 0.019 0.000 2.668 57 K HA 0.248 4.569 4.320 0.002 0.000 0.246 57 K C -1.513 175.089 176.600 0.003 0.000 0.976 57 K CA -0.211 56.082 56.287 0.010 0.000 0.902 57 K CB 0.821 33.328 32.500 0.010 0.000 1.172 57 K HN 0.638 nan 8.250 nan 0.000 0.452 58 T N -0.331 114.224 114.554 0.002 0.000 2.900 58 T HA 0.179 4.530 4.350 0.002 0.000 0.303 58 T C 0.716 175.410 174.700 -0.011 0.000 1.142 58 T CA -0.748 61.349 62.100 -0.005 0.000 1.007 58 T CB 1.732 70.609 68.868 0.016 0.000 1.156 58 T HN 0.477 nan 8.240 nan 0.000 0.490 59 E N 1.193 121.377 120.200 -0.028 0.000 2.150 59 E HA -0.051 4.300 4.350 0.002 0.000 0.193 59 E C 1.574 178.168 176.600 -0.009 0.000 0.985 59 E CA 1.317 57.698 56.400 -0.031 0.000 0.814 59 E CB -0.741 28.928 29.700 -0.052 0.000 0.752 59 E HN 0.738 nan 8.360 nan 0.000 0.466 60 I N -0.323 120.251 120.570 0.007 0.000 2.091 60 I HA -0.355 3.816 4.170 0.002 0.000 0.240 60 I C 2.233 178.446 176.117 0.160 0.000 1.046 60 I CA 1.474 62.828 61.300 0.090 0.000 1.306 60 I CB -0.460 37.608 38.000 0.112 0.000 1.018 60 I HN 0.065 nan 8.210 nan 0.000 0.404 61 V N 0.284 120.273 119.914 0.125 0.000 2.488 61 V HA -0.189 3.932 4.120 0.002 0.000 0.246 61 V C 2.572 178.642 176.094 -0.040 0.000 1.046 61 V CA 1.485 63.827 62.300 0.071 0.000 1.053 61 V CB -0.740 31.106 31.823 0.039 0.000 0.679 61 V HN 0.378 nan 8.190 nan 0.000 0.458 62 R N 0.286 120.766 120.500 -0.033 0.000 2.091 62 R HA -0.210 4.131 4.340 0.002 0.000 0.238 62 R C 2.498 178.765 176.300 -0.056 0.000 1.136 62 R CA 2.079 58.146 56.100 -0.055 0.000 0.959 62 R CB -0.232 30.041 30.300 -0.045 0.000 0.856 62 R HN 0.399 nan 8.270 nan 0.000 0.437 63 R N -0.078 120.400 120.500 -0.036 0.000 2.075 63 R HA -0.143 4.198 4.340 0.002 0.000 0.232 63 R C 2.383 178.647 176.300 -0.061 0.000 1.126 63 R CA 1.532 57.611 56.100 -0.035 0.000 0.963 63 R CB -0.165 30.127 30.300 -0.013 0.000 0.858 63 R HN 0.004 nan 8.270 nan 0.000 0.435 64 R N 0.615 121.053 120.500 -0.103 0.000 2.073 64 R HA -0.034 4.307 4.340 0.002 0.000 0.234 64 R C 1.940 178.150 176.300 -0.151 0.000 1.134 64 R CA 1.962 57.919 56.100 -0.237 0.000 0.952 64 R CB -0.758 29.133 30.300 -0.681 0.000 0.850 64 R HN 0.323 nan 8.270 nan 0.000 0.433 65 A N 0.421 123.161 122.820 -0.132 0.000 1.908 65 A HA -0.218 4.103 4.320 0.002 0.000 0.218 65 A C 2.150 179.703 177.584 -0.052 0.000 1.181 65 A CA 1.797 53.781 52.037 -0.088 0.000 0.627 65 A CB -0.716 18.207 19.000 -0.128 0.000 0.818 65 A HN 0.607 nan 8.150 nan 0.000 0.445 66 E N -0.281 119.883 120.200 -0.059 0.000 2.077 66 E HA -0.281 4.070 4.350 0.002 0.000 0.193 66 E C 2.021 178.604 176.600 -0.028 0.000 0.989 66 E CA 1.683 58.057 56.400 -0.043 0.000 0.800 66 E CB -0.110 29.564 29.700 -0.043 0.000 0.746 66 E HN 0.508 nan 8.360 nan 0.000 0.452 67 K N 0.007 120.386 120.400 -0.035 0.000 2.097 67 K HA -0.129 4.192 4.320 0.002 0.000 0.206 67 K C 1.613 178.205 176.600 -0.013 0.000 1.049 67 K CA 1.000 57.271 56.287 -0.027 0.000 0.933 67 K CB -0.046 32.431 32.500 -0.039 0.000 0.717 67 K HN 0.123 nan 8.250 nan 0.000 0.442 68 L N 1.222 122.441 121.223 -0.007 0.000 2.592 68 L HA 0.196 4.537 4.340 0.002 0.000 0.227 68 L C -0.120 176.783 176.870 0.054 0.000 1.127 68 L CA 0.767 55.617 54.840 0.017 0.000 0.884 68 L CB -0.271 41.805 42.059 0.029 0.000 1.065 68 L HN 0.176 nan 8.230 nan 0.000 0.457 69 K N -0.989 119.439 120.400 0.047 0.000 3.071 69 K HA -0.151 4.170 4.320 0.002 0.000 0.265 69 K C -0.017 176.661 176.600 0.130 0.000 1.060 69 K CA 0.022 56.356 56.287 0.077 0.000 0.767 69 K CB -2.290 30.281 32.500 0.118 0.000 1.241 69 K HN 0.075 nan 8.250 nan 0.000 0.486 70 V N 1.259 121.216 119.914 0.072 0.000 2.673 70 V HA -0.093 4.028 4.120 0.002 0.000 0.303 70 V C 1.563 177.649 176.094 -0.015 0.000 1.046 70 V CA 0.633 62.977 62.300 0.073 0.000 1.126 70 V CB 0.979 32.828 31.823 0.043 0.000 0.934 70 V HN 0.272 nan 8.190 nan 0.000 0.487 71 D N 2.084 122.465 120.400 -0.031 0.000 2.149 71 D HA 0.007 4.648 4.640 0.002 0.000 0.201 71 D C -0.405 175.465 176.300 -0.717 0.000 0.972 71 D CA 1.527 55.304 54.000 -0.371 0.000 0.835 71 D CB 0.044 40.606 40.800 -0.395 0.000 0.966 71 D HN 0.646 nan 8.370 nan 0.000 0.476 72 Y N -0.564 119.729 120.300 -0.011 0.000 2.457 72 Y HA 0.506 5.057 4.550 0.002 0.000 0.343 72 Y C -1.012 174.733 175.900 -0.258 0.000 0.994 72 Y CA -1.414 56.595 58.100 -0.153 0.000 1.031 72 Y CB 1.961 40.424 38.460 0.006 0.000 1.246 72 Y HN -0.236 nan 8.280 nan 0.000 0.449 73 L N 4.230 125.226 121.223 -0.379 0.000 2.404 73 L HA 0.673 5.014 4.340 0.002 0.000 0.272 73 L C -2.160 174.324 176.870 -0.643 0.000 0.980 73 L CA -0.776 53.850 54.840 -0.356 0.000 0.836 73 L CB 0.589 42.507 42.059 -0.234 0.000 1.238 73 L HN 0.476 nan 8.230 nan 0.000 0.408 74 F N 3.727 123.686 119.950 0.015 0.000 2.460 74 F HA 0.584 5.112 4.527 0.001 0.000 0.341 74 F C 0.259 176.049 175.800 -0.016 0.000 1.130 74 F CA -0.429 57.572 58.000 0.002 0.000 0.962 74 F CB 1.749 40.749 39.000 -0.001 0.000 1.171 74 F HN 0.437 nan 8.300 nan 0.000 0.436 75 Q N 0.827 120.698 119.800 0.119 0.000 2.297 75 Q HA 0.556 4.897 4.340 0.002 0.000 0.269 75 Q C 0.705 176.746 176.000 0.068 0.000 1.051 75 Q CA -0.668 55.172 55.803 0.063 0.000 0.869 75 Q CB 2.023 30.772 28.738 0.018 0.000 1.346 75 Q HN 0.948 nan 8.270 nan 0.000 0.457 76 G N 0.143 108.970 108.800 0.044 0.000 2.225 76 G HA2 -0.243 3.718 3.960 0.002 0.000 0.267 76 G HA3 -0.243 3.718 3.960 0.002 0.000 0.267 76 G C -0.021 174.899 174.900 0.034 0.000 1.024 76 G CA 0.160 45.281 45.100 0.035 0.000 0.784 76 G HN 0.339 nan 8.290 nan 0.000 0.507 77 V N 0.220 120.158 119.914 0.039 0.000 2.470 77 V HA 0.213 4.334 4.120 0.002 0.000 0.276 77 V C 1.669 177.767 176.094 0.006 0.000 1.040 77 V CA 0.267 62.579 62.300 0.020 0.000 1.008 77 V CB 1.429 33.265 31.823 0.022 0.000 0.990 77 V HN 0.144 nan 8.190 nan 0.000 0.477 78 V N 2.576 122.486 119.914 -0.006 0.000 2.685 78 V HA 0.095 4.216 4.120 0.002 0.000 0.244 78 V C 0.779 176.862 176.094 -0.018 0.000 1.054 78 V CA 1.091 63.386 62.300 -0.007 0.000 1.076 78 V CB 0.115 31.933 31.823 -0.007 0.000 0.725 78 V HN 0.954 nan 8.190 nan 0.000 0.467 79 D N -0.091 120.288 120.400 -0.036 0.000 2.438 79 D HA 0.220 4.861 4.640 0.002 0.000 0.257 79 D C 0.928 177.183 176.300 -0.076 0.000 1.148 79 D CA -0.226 53.745 54.000 -0.049 0.000 0.902 79 D CB 1.158 41.927 40.800 -0.051 0.000 1.062 79 D HN 0.094 nan 8.370 nan 0.000 0.518 80 K N 1.887 122.240 120.400 -0.079 0.000 2.148 80 K HA -0.104 4.217 4.320 0.002 0.000 0.204 80 K C 1.740 178.233 176.600 -0.178 0.000 1.050 80 K CA 0.514 56.723 56.287 -0.129 0.000 0.942 80 K CB 0.251 32.671 32.500 -0.134 0.000 0.724 80 K HN 0.280 nan 8.250 nan 0.000 0.446 81 L N 1.202 122.340 121.223 -0.143 0.000 2.017 81 L HA -0.149 4.192 4.340 0.002 0.000 0.208 81 L C 2.026 178.819 176.870 -0.127 0.000 1.073 81 L CA 1.819 56.577 54.840 -0.137 0.000 0.745 81 L CB -0.610 41.394 42.059 -0.092 0.000 0.894 81 L HN -0.041 nan 8.230 nan 0.000 0.432 82 S N -0.220 115.413 115.700 -0.111 0.000 2.368 82 S HA -0.140 4.331 4.470 0.002 0.000 0.225 82 S C 2.081 176.590 174.600 -0.152 0.000 1.030 82 S CA 1.105 59.239 58.200 -0.112 0.000 0.999 82 S CB -0.591 62.553 63.200 -0.092 0.000 0.844 82 S HN 0.693 nan 8.310 nan 0.000 0.459 83 A N 1.548 124.260 122.820 -0.180 0.000 1.877 83 A HA 0.089 4.410 4.320 0.002 0.000 0.216 83 A C 2.360 179.777 177.584 -0.278 0.000 1.186 83 A CA 1.755 53.632 52.037 -0.267 0.000 0.620 83 A CB -1.126 17.717 19.000 -0.262 0.000 0.822 83 A HN 0.517 nan 8.150 nan 0.000 0.443 84 A N -0.244 122.446 122.820 -0.218 0.000 1.902 84 A HA -0.179 4.142 4.320 0.002 0.000 0.217 84 A C 1.911 179.404 177.584 -0.152 0.000 1.181 84 A CA 1.711 53.638 52.037 -0.184 0.000 0.623 84 A CB -0.579 18.305 19.000 -0.194 0.000 0.818 84 A HN 0.633 nan 8.150 nan 0.000 0.443 85 E N -0.442 119.676 120.200 -0.136 0.000 2.085 85 E HA -0.189 4.162 4.350 0.002 0.000 0.194 85 E C 2.025 178.555 176.600 -0.117 0.000 0.994 85 E CA 1.249 57.586 56.400 -0.106 0.000 0.801 85 E CB -0.089 29.558 29.700 -0.089 0.000 0.743 85 E HN 0.526 nan 8.360 nan 0.000 0.453 86 E N 0.562 120.670 120.200 -0.152 0.000 2.072 86 E HA -0.153 4.198 4.350 0.002 0.000 0.190 86 E C 2.177 178.671 176.600 -0.176 0.000 0.982 86 E CA 0.473 56.778 56.400 -0.157 0.000 0.803 86 E CB -0.283 29.307 29.700 -0.182 0.000 0.755 86 E HN 0.163 nan 8.360 nan 0.000 0.453 87 L N 0.769 121.849 121.223 -0.239 0.000 2.017 87 L HA -0.145 4.196 4.340 0.002 0.000 0.208 87 L C 2.298 179.069 176.870 -0.165 0.000 1.073 87 L CA 1.661 56.357 54.840 -0.241 0.000 0.745 87 L CB -0.730 41.163 42.059 -0.277 0.000 0.894 87 L HN 0.073 nan 8.230 nan 0.000 0.432 88 C N -0.224 119.003 119.300 -0.123 0.000 2.425 88 C HA -0.117 4.344 4.460 0.002 0.000 0.277 88 C C 2.626 177.581 174.990 -0.059 0.000 1.280 88 C CA 1.093 60.067 59.018 -0.073 0.000 1.744 88 C CB -1.498 26.212 27.740 -0.050 0.000 1.989 88 C HN 0.755 nan 8.230 nan 0.000 0.491 89 N N 1.016 119.676 118.700 -0.067 0.000 2.149 89 N HA -0.143 4.599 4.740 0.002 0.000 0.188 89 N C 1.712 177.197 175.510 -0.041 0.000 1.019 89 N CA 1.438 54.458 53.050 -0.049 0.000 0.857 89 N CB -0.188 38.266 38.487 -0.054 0.000 0.997 89 N HN 0.428 nan 8.380 nan 0.000 0.426 90 E N -0.012 120.156 120.200 -0.054 0.000 2.153 90 E HA -0.090 4.261 4.350 0.002 0.000 0.194 90 E C 1.707 178.297 176.600 -0.017 0.000 0.988 90 E CA 0.713 57.092 56.400 -0.034 0.000 0.811 90 E CB -0.110 29.564 29.700 -0.044 0.000 0.746 90 E HN 0.530 nan 8.360 nan 0.000 0.466 91 L N -0.731 120.476 121.223 -0.028 0.000 2.567 91 L HA 0.170 4.511 4.340 0.002 0.000 0.225 91 L C 1.279 178.155 176.870 0.010 0.000 1.119 91 L CA 0.417 55.258 54.840 0.001 0.000 0.871 91 L CB 0.004 42.062 42.059 -0.001 0.000 1.036 91 L HN 0.187 nan 8.230 nan 0.000 0.459 92 G N 1.200 109.999 108.800 -0.002 0.000 2.137 92 G HA2 -0.262 3.699 3.960 0.002 0.000 0.237 92 G HA3 -0.262 3.699 3.960 0.002 0.000 0.237 92 G C 0.079 174.982 174.900 0.005 0.000 1.002 92 G CA -0.127 44.974 45.100 0.003 0.000 0.702 92 G HN 0.280 nan 8.290 nan 0.000 0.515 93 I N 0.657 121.228 120.570 0.001 0.000 2.437 93 I HA 0.315 4.486 4.170 0.002 0.000 0.298 93 I C 0.155 176.273 176.117 0.003 0.000 0.984 93 I CA -1.015 60.291 61.300 0.009 0.000 1.214 93 I CB 1.247 39.258 38.000 0.018 0.000 1.365 93 I HN 0.010 nan 8.210 nan 0.000 0.469 94 N N 5.244 123.950 118.700 0.009 0.000 2.509 94 N HA 0.283 5.024 4.740 0.002 0.000 0.287 94 N C 0.885 176.403 175.510 0.013 0.000 1.121 94 N CA -0.481 52.573 53.050 0.006 0.000 0.977 94 N CB 2.249 40.742 38.487 0.010 0.000 1.167 94 N HN 0.545 nan 8.380 nan 0.000 0.476 95 L N 0.911 122.138 121.223 0.007 0.000 2.191 95 L HA -0.171 4.170 4.340 0.002 0.000 0.212 95 L C 2.067 178.958 176.870 0.035 0.000 1.103 95 L CA 1.156 56.005 54.840 0.015 0.000 0.769 95 L CB -0.181 41.879 42.059 0.002 0.000 0.908 95 L HN 0.602 nan 8.230 nan 0.000 0.438 96 E N 0.552 120.770 120.200 0.029 0.000 2.338 96 E HA -0.205 4.146 4.350 0.002 0.000 0.197 96 E C 1.670 178.294 176.600 0.041 0.000 1.007 96 E CA 0.985 57.406 56.400 0.035 0.000 0.849 96 E CB 0.055 29.770 29.700 0.025 0.000 0.774 96 E HN 0.480 nan 8.360 nan 0.000 0.506 97 Q N -0.482 119.342 119.800 0.040 0.000 2.246 97 Q HA 0.199 4.540 4.340 0.002 0.000 0.202 97 Q C -0.729 175.310 176.000 0.065 0.000 0.883 97 Q CA -0.221 55.608 55.803 0.044 0.000 0.952 97 Q CB 1.311 30.071 28.738 0.037 0.000 1.078 97 Q HN 0.037 nan 8.270 nan 0.000 0.493 98 V N 0.694 120.657 119.914 0.081 0.000 2.581 98 V HA 0.648 4.769 4.120 0.002 0.000 0.303 98 V C -0.340 175.856 176.094 0.170 0.000 1.041 98 V CA -0.927 61.448 62.300 0.124 0.000 0.907 98 V CB 1.640 33.532 31.823 0.116 0.000 0.994 98 V HN 0.142 nan 8.190 nan 0.000 0.442 99 A N 4.131 127.088 122.820 0.227 0.000 2.288 99 A HA 0.786 5.107 4.320 0.002 0.000 0.320 99 A C -1.429 176.493 177.584 0.564 0.000 1.217 99 A CA -0.424 51.822 52.037 0.348 0.000 0.840 99 A CB 0.725 19.815 19.000 0.151 0.000 1.179 99 A HN 0.845 nan 8.150 nan 0.000 0.504 100 Y N 2.124 122.668 120.300 0.405 0.000 2.442 100 Y HA 0.663 5.214 4.550 0.002 0.000 0.344 100 Y C -1.041 174.817 175.900 -0.071 0.000 0.976 100 Y CA -1.313 56.914 58.100 0.211 0.000 1.040 100 Y CB 1.556 40.086 38.460 0.116 0.000 1.228 100 Y HN 0.710 nan 8.280 nan 0.000 0.451 101 I N 5.622 125.583 120.570 -1.015 0.000 2.436 101 I HA 0.869 5.040 4.170 0.002 0.000 0.289 101 I C -0.594 174.885 176.117 -1.064 0.000 1.010 101 I CA -0.278 60.367 61.300 -1.092 0.000 1.098 101 I CB 1.197 38.466 38.000 -1.218 0.000 1.266 101 I HN 0.812 nan 8.210 nan 0.000 0.434 102 G N 4.518 112.917 108.800 -0.669 0.000 2.682 102 G HA2 0.361 4.322 3.960 0.002 0.000 0.290 102 G HA3 0.361 4.322 3.960 0.002 0.000 0.290 102 G C -0.979 173.828 174.900 -0.156 0.000 1.425 102 G CA -0.165 44.723 45.100 -0.354 0.000 0.807 102 G HN 0.619 nan 8.290 nan 0.000 0.482 103 D N -1.457 118.908 120.400 -0.059 0.000 2.516 103 D HA 0.182 4.823 4.640 0.002 0.000 0.241 103 D C -0.491 175.806 176.300 -0.005 0.000 1.246 103 D CA 0.124 54.100 54.000 -0.040 0.000 0.808 103 D CB 1.184 41.963 40.800 -0.035 0.000 1.147 103 D HN 0.248 nan 8.370 nan 0.000 0.527 104 D N -0.310 120.110 120.400 0.033 0.000 2.812 104 D HA 0.311 4.952 4.640 0.002 0.000 0.318 104 D C 1.569 177.928 176.300 0.098 0.000 1.234 104 D CA -0.615 53.424 54.000 0.064 0.000 0.989 104 D CB 1.456 42.288 40.800 0.053 0.000 1.442 104 D HN -0.163 nan 8.370 nan 0.000 0.537 105 L N 0.752 122.045 121.223 0.117 0.000 2.043 105 L HA -0.207 4.134 4.340 0.002 0.000 0.212 105 L C 1.854 178.767 176.870 0.071 0.000 1.075 105 L CA 1.511 56.414 54.840 0.104 0.000 0.752 105 L CB -0.725 41.385 42.059 0.084 0.000 0.891 105 L HN 0.426 nan 8.230 nan 0.000 0.432 106 N N -1.306 117.433 118.700 0.066 0.000 2.550 106 N HA -0.168 4.573 4.740 0.002 0.000 0.186 106 N C 0.879 176.432 175.510 0.072 0.000 1.110 106 N CA 1.086 54.169 53.050 0.054 0.000 0.912 106 N CB -0.415 38.099 38.487 0.047 0.000 0.968 106 N HN 0.399 nan 8.380 nan 0.000 0.448 107 D N 0.012 120.478 120.400 0.110 0.000 2.389 107 D HA 0.191 4.832 4.640 0.002 0.000 0.206 107 D C 1.591 177.982 176.300 0.152 0.000 1.055 107 D CA 0.360 54.474 54.000 0.190 0.000 0.856 107 D CB 0.283 41.235 40.800 0.254 0.000 0.957 107 D HN 0.360 nan 8.370 nan 0.000 0.509 108 A N 1.742 124.620 122.820 0.096 0.000 1.902 108 A HA -0.197 4.124 4.320 0.002 0.000 0.217 108 A C 2.104 179.719 177.584 0.051 0.000 1.181 108 A CA 1.203 53.285 52.037 0.076 0.000 0.623 108 A CB -0.266 18.771 19.000 0.062 0.000 0.818 108 A HN 0.046 nan 8.150 nan 0.000 0.443 109 K N -1.057 119.358 120.400 0.025 0.000 2.057 109 K HA -0.123 4.198 4.320 0.002 0.000 0.207 109 K C 1.935 178.529 176.600 -0.010 0.000 1.049 109 K CA 1.438 57.726 56.287 0.001 0.000 0.931 109 K CB -0.338 32.151 32.500 -0.017 0.000 0.714 109 K HN 0.411 nan 8.250 nan 0.000 0.440 110 L N 1.383 122.586 121.223 -0.034 0.000 2.072 110 L HA -0.085 4.256 4.340 0.002 0.000 0.205 110 L C 1.898 178.781 176.870 0.022 0.000 1.079 110 L CA 1.347 56.132 54.840 -0.092 0.000 0.752 110 L CB -0.346 41.518 42.059 -0.324 0.000 0.906 110 L HN 0.092 nan 8.230 nan 0.000 0.436 111 L N -0.460 120.845 121.223 0.138 0.000 2.127 111 L HA -0.257 4.084 4.340 0.002 0.000 0.211 111 L C 2.365 179.299 176.870 0.108 0.000 1.089 111 L CA 1.487 56.443 54.840 0.193 0.000 0.757 111 L CB -0.542 41.617 42.059 0.166 0.000 0.899 111 L HN 0.253 nan 8.230 nan 0.000 0.434 112 K N -0.690 119.750 120.400 0.066 0.000 2.439 112 K HA -0.020 4.301 4.320 0.002 0.000 0.197 112 K C 1.633 178.256 176.600 0.037 0.000 1.041 112 K CA 0.438 56.751 56.287 0.044 0.000 0.970 112 K CB 0.196 32.713 32.500 0.027 0.000 0.773 112 K HN 0.171 nan 8.250 nan 0.000 0.479 113 R N 0.210 120.730 120.500 0.035 0.000 2.373 113 R HA 0.094 4.435 4.340 0.002 0.000 0.221 113 R C 0.681 177.002 176.300 0.035 0.000 0.893 113 R CA 0.153 56.266 56.100 0.021 0.000 1.049 113 R CB 0.092 30.390 30.300 -0.003 0.000 1.119 113 R HN 0.044 nan 8.270 nan 0.000 0.535 114 V N -2.329 117.624 119.914 0.065 0.000 3.036 114 V HA 0.578 4.699 4.120 0.002 0.000 0.308 114 V C 1.564 177.714 176.094 0.094 0.000 1.070 114 V CA -0.158 62.196 62.300 0.090 0.000 1.056 114 V CB 1.113 33.030 31.823 0.156 0.000 1.084 114 V HN 0.122 nan 8.190 nan 0.000 0.471 115 G N 1.682 110.537 108.800 0.092 0.000 2.418 115 G HA2 0.039 4.000 3.960 0.002 0.000 0.217 115 G HA3 0.039 4.000 3.960 0.002 0.000 0.217 115 G C 0.523 175.478 174.900 0.091 0.000 1.158 115 G CA 0.741 45.886 45.100 0.076 0.000 0.771 115 G HN 0.683 nan 8.290 nan 0.000 0.545 116 I N 0.412 121.063 120.570 0.134 0.000 2.478 116 I HA 0.542 4.713 4.170 0.002 0.000 0.287 116 I C -0.476 175.808 176.117 0.279 0.000 1.042 116 I CA -0.895 60.504 61.300 0.165 0.000 1.067 116 I CB 2.370 40.433 38.000 0.104 0.000 1.233 116 I HN 0.082 nan 8.210 nan 0.000 0.431 117 A N 4.548 127.509 122.820 0.235 0.000 2.304 117 A HA 0.864 5.185 4.320 0.002 0.000 0.323 117 A C 0.006 177.704 177.584 0.189 0.000 1.195 117 A CA -0.477 51.686 52.037 0.209 0.000 0.826 117 A CB 1.118 20.200 19.000 0.138 0.000 1.184 117 A HN 0.828 nan 8.150 nan 0.000 0.496 118 G N 0.321 109.116 108.800 -0.009 0.000 2.495 118 G HA2 0.583 4.544 3.960 0.002 0.000 0.318 118 G HA3 0.583 4.544 3.960 0.002 0.000 0.318 118 G C -1.292 173.433 174.900 -0.291 0.000 1.257 118 G CA -0.473 44.525 45.100 -0.170 0.000 0.962 118 G HN 0.911 nan 8.290 nan 0.000 0.483 119 V N 3.094 122.909 119.914 -0.166 0.000 2.686 119 V HA 0.406 4.527 4.120 0.002 0.000 0.306 119 V C -2.294 173.724 176.094 -0.127 0.000 1.065 119 V CA -1.532 60.678 62.300 -0.150 0.000 0.894 119 V CB 2.574 34.342 31.823 -0.092 0.000 1.004 119 V HN 0.610 nan 8.190 nan 0.000 0.424 120 P HA 0.193 nan 4.420 nan 0.000 0.270 120 P C 0.623 177.875 177.300 -0.080 0.000 1.223 120 P CA -0.070 62.975 63.100 -0.091 0.000 0.785 120 P CB 0.796 32.464 31.700 -0.053 0.000 0.923 121 A N 1.488 124.257 122.820 -0.086 0.000 2.070 121 A HA -0.134 4.187 4.320 0.002 0.000 0.220 121 A C 1.797 179.368 177.584 -0.022 0.000 1.159 121 A CA 1.908 53.913 52.037 -0.055 0.000 0.656 121 A CB -1.431 17.534 19.000 -0.058 0.000 0.800 121 A HN 0.586 nan 8.150 nan 0.000 0.453 122 S N -0.685 114.999 115.700 -0.027 0.000 2.593 122 S HA 0.519 4.991 4.470 0.002 0.000 0.217 122 S C 0.903 175.485 174.600 -0.029 0.000 0.966 122 S CA 0.203 58.391 58.200 -0.020 0.000 0.914 122 S CB -0.458 62.733 63.200 -0.015 0.000 0.776 122 S HN 0.757 nan 8.310 nan 0.000 0.523 123 A N 2.568 125.363 122.820 -0.041 0.000 2.304 123 A HA 0.627 4.948 4.320 0.002 0.000 0.271 123 A C -2.469 175.060 177.584 -0.090 0.000 1.091 123 A CA -1.678 50.321 52.037 -0.062 0.000 0.812 123 A CB -0.509 18.449 19.000 -0.070 0.000 1.056 123 A HN 0.222 nan 8.150 nan 0.000 0.489 124 P HA 0.022 nan 4.420 nan 0.000 0.266 124 P C 0.568 177.667 177.300 -0.335 0.000 1.195 124 P CA 0.004 62.921 63.100 -0.304 0.000 0.768 124 P CB 0.177 31.566 31.700 -0.517 0.000 0.838 125 F N 4.479 124.198 119.950 -0.386 0.000 2.115 125 F HA -0.296 4.232 4.527 0.001 0.000 0.300 125 F C 1.690 177.392 175.800 -0.164 0.000 1.092 125 F CA 1.623 59.492 58.000 -0.217 0.000 1.245 125 F CB -0.856 38.074 39.000 -0.118 0.000 0.995 125 F HN 0.397 nan 8.300 nan 0.000 0.481 126 Y N -1.181 118.950 120.300 -0.281 0.000 2.571 126 Y HA 0.073 4.624 4.550 0.001 0.000 0.294 126 Y C 1.796 177.554 175.900 -0.237 0.000 1.141 126 Y CA 0.039 57.906 58.100 -0.388 0.000 1.308 126 Y CB -1.214 37.182 38.460 -0.106 0.000 1.002 126 Y HN 0.088 nan 8.280 nan 0.000 0.551 127 I N 0.537 121.031 120.570 -0.128 0.000 2.556 127 I HA 0.002 4.173 4.170 0.002 0.000 0.251 127 I C 2.466 178.521 176.117 -0.103 0.000 1.105 127 I CA 0.708 61.983 61.300 -0.042 0.000 1.436 127 I CB -0.994 36.992 38.000 -0.023 0.000 1.139 127 I HN 0.185 nan 8.210 nan 0.000 0.438 128 R N 2.545 122.954 120.500 -0.153 0.000 2.117 128 R HA -0.180 4.161 4.340 0.002 0.000 0.243 128 R C 2.359 178.598 176.300 -0.102 0.000 1.143 128 R CA 1.627 57.666 56.100 -0.102 0.000 0.968 128 R CB -0.519 29.745 30.300 -0.059 0.000 0.863 128 R HN 0.449 nan 8.270 nan 0.000 0.444 129 R N 0.393 120.762 120.500 -0.219 0.000 2.285 129 R HA -0.039 4.302 4.340 0.002 0.000 0.213 129 R C 1.434 177.685 176.300 -0.080 0.000 1.068 129 R CA 1.268 57.262 56.100 -0.177 0.000 1.004 129 R CB -0.411 29.675 30.300 -0.357 0.000 0.873 129 R HN 0.321 nan 8.270 nan 0.000 0.467 130 L N 0.811 121.999 121.223 -0.060 0.000 2.418 130 L HA 0.091 4.432 4.340 0.002 0.000 0.218 130 L C 1.144 178.025 176.870 0.018 0.000 1.125 130 L CA -0.079 54.756 54.840 -0.009 0.000 0.835 130 L CB -0.127 41.938 42.059 0.009 0.000 0.953 130 L HN 0.088 nan 8.230 nan 0.000 0.454 131 S N 0.177 115.884 115.700 0.011 0.000 2.537 131 S HA 0.011 4.482 4.470 0.002 0.000 0.286 131 S C 1.361 176.001 174.600 0.067 0.000 1.299 131 S CA 0.128 58.351 58.200 0.038 0.000 1.067 131 S CB 0.652 63.866 63.200 0.023 0.000 0.864 131 S HN 0.429 nan 8.310 nan 0.000 0.494 132 T N 2.542 117.151 114.554 0.093 0.000 3.086 132 T HA 0.280 4.631 4.350 0.002 0.000 0.250 132 T C 0.591 175.353 174.700 0.104 0.000 1.074 132 T CA -0.122 62.033 62.100 0.091 0.000 0.988 132 T CB -0.692 68.228 68.868 0.086 0.000 0.988 132 T HN 0.655 nan 8.240 nan 0.000 0.530 133 I N -2.264 118.382 120.570 0.128 0.000 2.785 133 I HA 0.759 4.930 4.170 0.002 0.000 0.302 133 I C -0.916 175.301 176.117 0.167 0.000 1.069 133 I CA -1.956 59.428 61.300 0.139 0.000 1.045 133 I CB 1.758 39.832 38.000 0.125 0.000 1.236 133 I HN -0.077 nan 8.210 nan 0.000 0.429 134 F N 5.576 125.553 119.950 0.045 0.000 2.438 134 F HA 0.603 5.131 4.527 0.002 0.000 0.356 134 F C -1.152 174.676 175.800 0.047 0.000 1.099 134 F CA -0.355 57.668 58.000 0.038 0.000 1.185 134 F CB 0.672 39.687 39.000 0.025 0.000 1.115 134 F HN 0.335 nan 8.300 nan 0.000 0.526 135 L N 7.119 127.908 121.223 -0.723 0.000 2.333 135 L HA 0.296 4.637 4.340 0.002 0.000 0.280 135 L C 1.064 177.337 176.870 -0.995 0.000 1.004 135 L CA -0.421 54.038 54.840 -0.635 0.000 0.820 135 L CB 1.840 43.751 42.059 -0.248 0.000 1.247 135 L HN 0.724 nan 8.230 nan 0.000 0.416 136 E N 2.646 122.385 120.200 -0.768 0.000 2.230 136 E HA -0.003 4.348 4.350 0.002 0.000 0.192 136 E C 0.157 176.649 176.600 -0.180 0.000 0.987 136 E CA 0.430 56.574 56.400 -0.427 0.000 0.841 136 E CB 0.583 30.238 29.700 -0.075 0.000 0.783 136 E HN 0.371 nan 8.360 nan 0.000 0.481 137 K N 1.645 121.957 120.400 -0.148 0.000 2.202 137 K HA 0.242 4.563 4.320 0.002 0.000 0.264 137 K C 0.126 176.692 176.600 -0.058 0.000 1.010 137 K CA -0.120 56.126 56.287 -0.067 0.000 0.940 137 K CB 1.005 33.482 32.500 -0.038 0.000 0.983 137 K HN 0.108 nan 8.250 nan 0.000 0.475 138 R N -0.193 120.293 120.500 -0.024 0.000 2.549 138 R HA 0.302 4.643 4.340 0.002 0.000 0.267 138 R C 0.584 176.889 176.300 0.007 0.000 1.045 138 R CA -0.701 55.391 56.100 -0.013 0.000 1.115 138 R CB 0.446 30.744 30.300 -0.004 0.000 1.121 138 R HN 0.711 nan 8.270 nan 0.000 0.543 139 G N -0.435 108.374 108.800 0.014 0.000 2.265 139 G HA2 0.257 4.218 3.960 0.002 0.000 0.240 139 G HA3 0.257 4.218 3.960 0.002 0.000 0.240 139 G C 0.930 175.865 174.900 0.058 0.000 1.270 139 G CA 0.433 45.561 45.100 0.046 0.000 0.901 139 G HN 0.789 nan 8.290 nan 0.000 0.507 140 G N 1.490 110.344 108.800 0.089 0.000 2.205 140 G HA2 -0.270 3.691 3.960 0.002 0.000 0.261 140 G HA3 -0.270 3.691 3.960 0.002 0.000 0.261 140 G C 0.807 175.745 174.900 0.063 0.000 0.980 140 G CA 0.668 45.821 45.100 0.090 0.000 0.632 140 G HN 0.705 nan 8.290 nan 0.000 0.533 141 E N 0.020 120.247 120.200 0.045 0.000 2.463 141 E HA 0.401 4.752 4.350 0.002 0.000 0.193 141 E C 1.598 178.212 176.600 0.024 0.000 1.041 141 E CA 0.331 56.749 56.400 0.030 0.000 0.879 141 E CB 0.147 29.857 29.700 0.017 0.000 0.997 141 E HN 1.406 nan 8.360 nan 0.000 0.478 142 G N 1.181 109.999 108.800 0.030 0.000 2.141 142 G HA2 -0.247 3.714 3.960 0.002 0.000 0.195 142 G HA3 -0.247 3.714 3.960 0.002 0.000 0.195 142 G C 0.684 175.602 174.900 0.030 0.000 1.012 142 G CA 0.211 45.324 45.100 0.022 0.000 0.696 142 G HN 0.281 nan 8.290 nan 0.000 0.508 143 V N -0.207 119.736 119.914 0.047 0.000 2.667 143 V HA 0.146 4.267 4.120 0.002 0.000 0.252 143 V C 2.163 178.322 176.094 0.107 0.000 1.065 143 V CA 2.417 64.746 62.300 0.047 0.000 1.083 143 V CB -0.401 31.437 31.823 0.025 0.000 0.692 143 V HN 0.605 nan 8.190 nan 0.000 0.468 144 F N 1.579 121.522 119.950 -0.012 0.000 2.134 144 F HA -0.116 4.412 4.527 0.002 0.000 0.299 144 F C 2.502 178.351 175.800 0.081 0.000 1.097 144 F CA 2.338 60.359 58.000 0.035 0.000 1.264 144 F CB -0.481 38.413 39.000 -0.175 0.000 1.001 144 F HN 0.068 nan 8.300 nan 0.000 0.479 145 R N 0.593 121.053 120.500 -0.068 0.000 2.083 145 R HA -0.235 4.106 4.340 0.002 0.000 0.237 145 R C 2.372 178.621 176.300 -0.086 0.000 1.137 145 R CA 2.020 58.065 56.100 -0.091 0.000 0.951 145 R CB -0.688 29.627 30.300 0.025 0.000 0.851 145 R HN 0.514 nan 8.270 nan 0.000 0.434 146 E N -0.544 119.636 120.200 -0.033 0.000 2.058 146 E HA -0.239 4.112 4.350 0.002 0.000 0.194 146 E C 1.795 178.378 176.600 -0.029 0.000 0.997 146 E CA 1.455 57.837 56.400 -0.030 0.000 0.801 146 E CB -0.248 29.441 29.700 -0.019 0.000 0.746 146 E HN 0.345 nan 8.360 nan 0.000 0.450 147 F N 0.926 120.769 119.950 -0.178 0.000 2.102 147 F HA -0.195 4.334 4.527 0.002 0.000 0.298 147 F C 2.090 177.764 175.800 -0.210 0.000 1.105 147 F CA 1.322 59.219 58.000 -0.171 0.000 1.239 147 F CB -0.528 38.385 39.000 -0.144 0.000 0.991 147 F HN -0.122 nan 8.300 nan 0.000 0.474 148 V N 0.664 120.356 119.914 -0.370 0.000 2.287 148 V HA -0.307 3.814 4.120 0.002 0.000 0.248 148 V C 2.293 178.206 176.094 -0.302 0.000 1.053 148 V CA 2.346 64.401 62.300 -0.409 0.000 1.027 148 V CB -0.804 30.792 31.823 -0.377 0.000 0.646 148 V HN 0.360 nan 8.190 nan 0.000 0.447 149 E N -0.155 119.901 120.200 -0.240 0.000 2.110 149 E HA -0.242 4.109 4.350 0.002 0.000 0.193 149 E C 2.296 178.743 176.600 -0.255 0.000 0.988 149 E CA 1.206 57.440 56.400 -0.277 0.000 0.804 149 E CB -0.132 29.423 29.700 -0.243 0.000 0.745 149 E HN 0.571 nan 8.360 nan 0.000 0.458 150 K N 0.398 120.663 120.400 -0.226 0.000 2.062 150 K HA -0.096 4.225 4.320 0.002 0.000 0.205 150 K C 2.354 178.817 176.600 -0.227 0.000 1.051 150 K CA 1.280 57.454 56.287 -0.188 0.000 0.941 150 K CB -0.024 32.401 32.500 -0.126 0.000 0.719 150 K HN 0.092 nan 8.250 nan 0.000 0.440 151 V N -0.745 118.956 119.914 -0.355 0.000 2.667 151 V HA -0.084 4.037 4.120 0.002 0.000 0.252 151 V C 1.541 177.501 176.094 -0.223 0.000 1.065 151 V CA 1.413 63.509 62.300 -0.341 0.000 1.083 151 V CB -0.537 30.943 31.823 -0.572 0.000 0.692 151 V HN 0.176 nan 8.190 nan 0.000 0.468 152 L N 1.136 122.229 121.223 -0.218 0.000 2.607 152 L HA 0.483 4.824 4.340 0.002 0.000 0.228 152 L C 1.745 178.520 176.870 -0.157 0.000 1.123 152 L CA 0.516 55.263 54.840 -0.155 0.000 0.890 152 L CB -0.540 41.442 42.059 -0.128 0.000 1.103 152 L HN 0.589 nan 8.230 nan 0.000 0.468 153 G N 1.553 110.250 108.800 -0.172 0.000 2.273 153 G HA2 -0.260 3.701 3.960 0.002 0.000 0.280 153 G HA3 -0.260 3.701 3.960 0.002 0.000 0.280 153 G C 0.226 175.005 174.900 -0.201 0.000 1.047 153 G CA -0.290 44.717 45.100 -0.154 0.000 0.869 153 G HN 0.190 nan 8.290 nan 0.000 0.502 154 I N 0.772 121.159 120.570 -0.306 0.000 2.581 154 I HA 0.147 4.318 4.170 0.002 0.000 0.285 154 I C 0.560 176.473 176.117 -0.341 0.000 1.129 154 I CA -0.042 60.976 61.300 -0.471 0.000 1.397 154 I CB -0.262 37.213 38.000 -0.874 0.000 1.399 154 I HN 0.164 nan 8.210 nan 0.000 0.537 155 N N 4.332 122.883 118.700 -0.249 0.000 3.002 155 N HA 0.308 5.049 4.740 0.002 0.000 0.331 155 N C 0.827 176.300 175.510 -0.062 0.000 1.384 155 N CA -0.770 52.199 53.050 -0.136 0.000 0.780 155 N CB 0.896 39.332 38.487 -0.085 0.000 1.492 155 N HN 0.321 nan 8.380 nan 0.000 0.608 156 L N 1.490 122.708 121.223 -0.008 0.000 2.131 156 L HA -0.051 4.290 4.340 0.002 0.000 0.210 156 L C 1.694 178.655 176.870 0.151 0.000 1.092 156 L CA 1.866 56.756 54.840 0.084 0.000 0.759 156 L CB -0.432 41.661 42.059 0.057 0.000 0.903 156 L HN 0.558 nan 8.230 nan 0.000 0.435 157 E N -0.698 119.545 120.200 0.073 0.000 2.077 157 E HA -0.210 4.141 4.350 0.002 0.000 0.193 157 E C 1.744 178.398 176.600 0.090 0.000 0.989 157 E CA 1.275 57.718 56.400 0.071 0.000 0.800 157 E CB -0.135 29.584 29.700 0.032 0.000 0.746 157 E HN 0.593 nan 8.360 nan 0.000 0.452 158 D N 0.294 120.732 120.400 0.064 0.000 2.117 158 D HA -0.160 4.481 4.640 0.002 0.000 0.197 158 D C 1.776 178.260 176.300 0.307 0.000 0.987 158 D CA 0.796 54.857 54.000 0.101 0.000 0.829 158 D CB -0.233 40.486 40.800 -0.135 0.000 0.961 158 D HN 0.113 nan 8.370 nan 0.000 0.460 159 F N 1.831 121.878 119.950 0.161 0.000 2.102 159 F HA -0.128 4.400 4.527 0.002 0.000 0.298 159 F C 2.245 178.165 175.800 0.200 0.000 1.105 159 F CA 1.023 59.199 58.000 0.294 0.000 1.239 159 F CB -0.397 38.712 39.000 0.182 0.000 0.991 159 F HN -0.176 nan 8.300 nan 0.000 0.474 160 I N 0.538 121.148 120.570 0.067 0.000 2.208 160 I HA -0.349 3.822 4.170 0.002 0.000 0.245 160 I C 2.690 178.763 176.117 -0.073 0.000 1.097 160 I CA 1.346 62.608 61.300 -0.064 0.000 1.363 160 I CB -0.972 37.064 38.000 0.060 0.000 1.051 160 I HN 0.284 nan 8.210 nan 0.000 0.413 161 A N 0.458 123.293 122.820 0.024 0.000 1.972 161 A HA -0.154 4.167 4.320 0.002 0.000 0.219 161 A C 2.344 179.948 177.584 0.033 0.000 1.169 161 A CA 1.967 54.028 52.037 0.040 0.000 0.635 161 A CB -0.885 18.164 19.000 0.083 0.000 0.810 161 A HN 0.407 nan 8.150 nan 0.000 0.446 162 V N -1.542 118.404 119.914 0.053 0.000 2.951 162 V HA 0.042 4.163 4.120 0.002 0.000 0.255 162 V C 1.887 177.926 176.094 -0.091 0.000 1.088 162 V CA 1.349 63.678 62.300 0.049 0.000 1.109 162 V CB -0.771 31.163 31.823 0.185 0.000 0.724 162 V HN 0.651 nan 8.190 nan 0.000 0.471 163 I N -2.843 117.587 120.570 -0.233 0.000 3.956 163 I HA 0.334 4.505 4.170 0.002 0.000 0.333 163 I C 0.960 176.980 176.117 -0.162 0.000 1.302 163 I CA -0.045 61.097 61.300 -0.263 0.000 1.122 163 I CB 0.016 37.722 38.000 -0.489 0.000 1.013 163 I HN 0.212 nan 8.210 nan 0.000 0.405 164 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 164 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 164 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 164 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481